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NCID-ZINC01656294

 MMsINC code: MMs02294800
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C(OC)c1cc(N)ccc1)C
InChI:   InChI=1/C9H13NO2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h3-6,9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.24533  SlogP: 1.6557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461546  Sterimol/B1: 2.52864  Sterimol/B2: 3.06214  Sterimol/B3: 3.14672
  Sterimol/B4: 5.19955  Sterimol/L: 11.0788 
 
 Surface and Volume Properties
  Accessible surface: 376.414  Positive charged surface: 283.832  Negative charged surface: 92.5824  Volume: 170.375
  Hydrophobic surface: 302.299  Hydrophilic surface: 74.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.